>compound Caffeine_Caffeine
#instrument UPLC Q-Tof Premier, Waters
>formula C8H10N4O2
#smiles Cn(c2)c(C(=O)1)c(n2)N(C)C(=O)N(C)1
#RECORD LC-ESI-QTOF_train_data/PR100026.txt;LC-ESI-QTOF_train_data/PR100025.txt
>charge 1
>ionization [M+H]+
>parentmass 195.08817

>collision 30
138.0641 71.59
195.0815 261.7

>collision 5-60
138.0632 43.7
195.0815 1725.0

